First-principles study of the impact of hydrogen on the adsorption properties of Ti-decorated graphdiyne storage methane

2022 ◽  
pp. 139329
Author(s):  
Qiuyu Zhao ◽  
Yuhong Chen ◽  
Wenhui Xu ◽  
Jiaming Ju ◽  
Yingjie Zhao ◽  
...  
Keyword(s):  
First Principles ◽  
Adsorption Properties ◽  
First Principles Study ◽  
The Impact

scholarly journals First-Principles Study of the Impact of Grain Boundary Formation in the Cathode Material LiFePO4

2019 ◽  
Vol 4 (3) ◽  
pp. 80 ◽  
Author(s):  
Jan Kuriplach ◽  
Aki Pulkkinen ◽  
Bernardo Barbiellini
Keyword(s):  
Grain Boundary ◽  
Cathode Material ◽  
First Principles ◽  
Magnetic Moments ◽  
Lithium Ion ◽  
Coincident Site Lattice ◽  
Interface Energy ◽  
First Principles Study ◽  
Lifepo4 Cathode ◽  
The Impact

Motivated by the need to understand the role of internal interfaces in Li migration occurring in lithium-ion batteries, a first-principles study of a coincident site lattice grain boundary in LiFePO4 cathode material and in its delithiated counterpart FPO4 is performed. The structure of the investigated grain boundary is obtained, and the corresponding interface energy is calculated. Other properties, such as ionic charges, magnetic moments, excess free volume, and the lifetime of positrons trapped at the interfaces are determined and discussed. The results show that while the grain boundary in LiFePO4 has desired structural and bonding characteristics, the analogous boundary in FePO4 needs to be yet optimized to allow for an efficient Li diffusion study.

Adsorption properties of formaldehyde on β12-borophene surfaces: A first-principles study

2020 ◽  
Vol 739 ◽  
pp. 137035 ◽  
Author(s):  
Xiaocong Liu ◽  
Yuhong Chen ◽  
Meiling Zhang ◽  
Cairong Zhang
Keyword(s):  
First Principles ◽  
Adsorption Properties ◽  
First Principles Study

scholarly journals Insights into the Impact of Yttrium Doping at the Ba and Ti Sites of BaTiO3 on the Electronic Structures and Optical Properties: A First-Principles Study

ACS Omega ◽  
2020 ◽  
Vol 5 (25) ◽  
pp. 15502-15509
Author(s):  
Adil Alshoaibi ◽  
Mohammed Benali Kanoun ◽  
Bakhtiar Ul Haq ◽  
Salem AlFaify ◽  
Souraya Goumri-Said
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Study ◽  
The Impact ◽  
Yttrium Doping

scholarly journals First-principles study of the adsorption behaviors of Li atoms and LiF on the CFx (x = 1.0, 0.9, 0.8, 0.5, ∼0.0) surface

RSC Advances ◽  
2020 ◽  
Vol 10 (53) ◽  
pp. 31881-31888
Author(s):  
Rujing Fan ◽  
Biao Yang ◽  
Zhiwei Li ◽  
Dandan Ma ◽  
Wendong Yuan ◽  
...  
Keyword(s):  
First Principles ◽  
Adsorption Properties ◽  
First Principles Calculation ◽  
First Principles Study ◽  
Adsorption Behaviors

Based on first principles calculation, the adsorption properties of Li atoms and LiF molecules on the fluorographene (CFx) surface with different F/C ratio (x = 1.0, 0.9, 0.8, 0.5 and ∼0.0) have been studied in the present work.

The impact of Mg content on the structural, electrical and optical properties of MgZnO alloys: A first principles study

2015 ◽  
Vol 15 (3) ◽  
pp. 423-428 ◽  
Author(s):  
Yonghong Hu ◽  
Bo Cai ◽  
Ziyu Hu ◽  
Yanli Liu ◽  
Shengli Zhang ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electrical And Optical Properties ◽  
First Principles Study ◽  
The Impact ◽  
Mg Content

First-principles study of borohydride adsorption properties on osmium nanoparticles and surfaces: understanding the effects of facets, size and local sites

2014 ◽  
Vol 4 (5) ◽  
pp. 1301-1312 ◽  
Author(s):  
Mary Clare Sison Escaño ◽  
Ryan Lacdao Arevalo ◽  
Előd Gyenge ◽  
Hideaki Kasai
Keyword(s):  
First Principles ◽  
Adsorption Properties ◽  
Dft Study ◽  
First Principles Study

The first DFT study of borohydride interaction with Os nanoparticles/surfaces, elucidating the effects of facets, size and local sites, is presented.

scholarly journals A First-Principles Study of Gas Molecule Adsorption on Carbon-, Nitrogen-, and Oxygen-Doped Two-Dimensional Borophene

2021 ◽  
Vol 2021 ◽  
pp. 1-10
Author(s):  
Xinmao Qin ◽  
Wanjun Yan ◽  
Dongxiang Li ◽  
Zhongzheng Zhang ◽  
Shaobo Chen
Keyword(s):  
First Principles ◽  
Adsorption Properties ◽  
Mulliken Charge ◽  
Valley Bottom ◽  
First Principles Study ◽  
Surface Work ◽  
Gas Molecule ◽  
Gas Molecules ◽  
Work Functions ◽  
Adsorption Energies

A first-principles study was performed to investigate the adsorption properties of gas molecules (CO, CO2, NO, and NO2) on carbon- (C-), nitrogen- (N-), and oxygen-doped (O) borophene. The adsorption energies, adsorption configurations, Mulliken charge population, surface work functions, and density of states (DOS) of the most stable doped borophene/gas-molecule configurations were calculated, and the interaction mechanisms between the gas molecules and the doped borophene were further analyzed. The results indicated that most of the gas molecules exhibited strong chemisorption at the VB site (the center of valley bottom B–B bond) of the doped borophene (compared to pristine borophene). Electronic property analysis of the C-doped borophene/CO2 and the NO2 adsorption system revealed that there were numerous charge transfers from the C-doped borophene to the CO2 and NO2 molecules. This indicated that C-doped borophene was an electron donor, and the CO2 and NO2 molecules served as electron acceptors. In contrast to variations in the adsorption energies, electronic properties, and surface work functions of the different gas, C-, N-, and O-doped borophene adsorption systems, we concluded that the C-, N-, and O-doped borophene materials will improve the sensitivity of CO, CO2, and NO2 molecule; this improvement of adsorption properties indicated that C-, N-, and O-doped borophene materials are excellent candidates for surface work functions transistor to detect gas molecules.

Corrigendum: The adsorption properties of Fe, Co, and Ni atoms on α-WC(0001) surface: a first principles study (2019 Mater. Res. Express 6 075609)

2019 ◽  
Vol 6 (8) ◽  
pp. 089501
Author(s):  
Xiaotian Tu ◽  
Quan Shan ◽  
Zulai Li ◽  
Fei Zhang ◽  
Zhuo Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Adsorption Properties ◽  
First Principles Study

First‐principles study on the methane adsorption properties by Ti‐modified graphyne

2021 ◽  
Author(s):  
Wenhui Xu ◽  
Yuhong Chen ◽  
Yingjie Zhao ◽  
Meiling Zhang ◽  
Ranran Tian ◽  
...  
Keyword(s):  
First Principles ◽  
Adsorption Properties ◽  
Methane Adsorption ◽  
First Principles Study

Nitrogen diffusion in hafnia and the impact of nitridation on oxygen and hydrogen diffusion: A first-principles study

2015 ◽  
Vol 117 (3) ◽  
pp. 034303 ◽  
Author(s):  
Rajesh Sathiyanarayanan ◽  
R. K. Pandey ◽  
K. V. R. M. Murali
Keyword(s):  
First Principles ◽  
Hydrogen Diffusion ◽  
Nitrogen Diffusion ◽  
First Principles Study ◽  
The Impact
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